Summary

IMPPAT Phytochemical identifier: IMPHY009468

Phytochemical name: Methyl helicterilate

Synonymous chemical names:
methyl helicterilate

External chemical identifiers:
CID:128136, ZINC:ZINC000139888784

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Chemical structure information

SMILES:
COC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)OC(=O)C)[C@@H]2CC(CC1)(C)C)COC(=O)c1ccccc1

InChI:
InChI=1S/C40H56O6/c1-26(41)46-32-17-18-37(6)30(36(32,4)5)16-19-38(7)31(37)15-14-28-29-24-35(2,3)20-21-39(29,34(43)44-8)22-23-40(28,38)25-45-33(42)27-12-10-9-11-13-27/h9-14,29-32H,15-25H2,1-8H3/t29-,30-,31+,32-,37-,38+,39-,40-/m0/s1

InChIKey:
ZPQZGHAQCJAOQE-YHMSRXDCSA-N

DeepSMILES:
COC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)C))))))))))))))[C@@H]6CCCC%10))C)C)))))COC=O)cccccc6

Functional groups:
CC(=O)OC, CC=C(C)C, COC(C)=O, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCC3CCCCC3C1=CCC1C3CCCCC3CCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.54

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Chemical structure download